N-[3-(pyridin-2-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 450514
• Molecular Formular: C16H15N3OS2
• Molecular Mass: 329.4398
• Monoisotopic Mass: 329.06565412
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCCc1ccccn1
• InChI: InChI=1S/C16H15N3OS2/c20-15(18-9-3-6-12-5-1-2-8-17-12)13-11-22-16(19-13)14-7-4-10-21-14/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,18,20)
• InChIKey: CEWXJTOKRSVAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-2-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-2-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-(2-pyridinyl)propyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9606915
• LogD (pH = 7.4): 3.0074377
• Log P: 3.00807
• Molar Refractivity: 98.2489 cm^3
• Polarizability: 34.13198 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -2.54
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6